3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde

C10H5BrF3IO2 — CID 171021631

IUPAC3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(I)cc(C(=O)CBr)c1C(F)(F)F
InChIInChI=1S/C10H5BrF3IO2/c11-3-8(17)7-2-6(15)1-5(4-16)9(7)10(12,13)14/h1-2,4H,3H2
InChIKeyPGNPJKVPKBBHFC-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.70
Rot. Bonds3

About 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde

3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde (PubChem CID 171021631) has the molecular formula C10H5BrF3IO2 and a molecular weight of 420.95 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
PubChem CID171021631
Molecular FormulaC10H5BrF3IO2
Molecular Weight420.95 g/mol
Exact Mass419.85
IUPAC Name3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(I)cc(C(=O)CBr)c1C(F)(F)F
InChIInChI=1S/C10H5BrF3IO2/c11-3-8(17)7-2-6(15)1-5(4-16)9(7)10(12,13)14/h1-2,4H,3H2
InChIKeyPGNPJKVPKBBHFC-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
3-(2-bromoacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021391
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
CID 171024003
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 91882548
2-bromo-1-(3-bromo-2-fluoro-5-iodophenyl)ethanone
CID 171033169
3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde
CID 171017001
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
CID 171023497
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde (CID 171021631) is 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde is O=Cc1cc(I)cc(C(=O)CBr)c1C(F)(F)F.
What is the InChIKey of 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde?
The InChIKey is PGNPJKVPKBBHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3IO2/c11-3-8(17)7-2-6(15)1-5(4-16)9(7)10(12,13)14/h1-2,4H,3H2.
What are the key properties of 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde?
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde has a molecular weight of 420.95 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171021631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).